ChemSpider 2D Image | 5-[1-(4-Methoxyphenyl)-1H-tetrazol-5-yl]-2-(2-methyl-2-propanyl)-4-(trifluoromethyl)pyrimidine | C17H17F3N6O

5-[1-(4-Methoxyphenyl)-1H-tetrazol-5-yl]-2-(2-methyl-2-propanyl)-4-(trifluoromethyl)pyrimidine

  • Molecular FormulaC17H17F3N6O
  • Average mass378.352 Da
  • Monoisotopic mass378.141602 Da
  • ChemSpider ID10010742

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-[1-(4-Methoxyphenyl)-1H-tetrazol-5-yl]-2-(2-methyl-2-propanyl)-4-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
5-[1-(4-Methoxyphenyl)-1H-tetrazol-5-yl]-2-(2-methyl-2-propanyl)-4-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
5-[1-(4-Méthoxyphényl)-1H-tétrazol-5-yl]-2-(2-méthyl-2-propanyl)-4-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-(1,1-dimethylethyl)-5-[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]-4-(trifluoromethyl)- [ACD/Index Name]
1-{5-[2-(tert-butyl)-4-(trifluoromethyl)pyrimidin-5-yl](1,2,3,4-tetraazolyl)}- 4-methoxybenzene
1-{5-[2-(tert-butyl)-4-(trifluoromethyl)pyrimidin-5-yl](1,2,3,4-tetraazolyl)}-4-methoxybenzene
2-tert-butyl-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidine
4-{5-[2-tert-butyl-4-(trifluoromethyl)-5-pyrimidinyl]-1H-tetraazol-1-yl}phenyl methyl ether
923556-61-0 [RN]
AGN-PC-00H5MJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-401/43339475 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 488.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.2±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.39
    ACD/KOC (pH 5.5): 1300.76
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.39
    ACD/KOC (pH 7.4): 1300.76
    Polar Surface Area: 79 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 277.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.43
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.169 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0050
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  34.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9639 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.241E+005
      Log Koc:  5.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.492 (BCF = 31.05)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.259E+009  hours   (3.858E+008 days)
    Half-Life from Model Lake :  1.01E+011  hours   (4.209E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17e-006       15.1         1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

    Click to predict properties on the Chemicalize site


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